Crystallography Open Database

Information card for entry 7126777

Preview

Coordinates	7126777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 P
Calculated formula	C28 H31 P
SMILES	P1(CC=CC1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	A rare olefin 1,1-carboboration reaction opens a synthetic pathway to an unusually structured frustrated Lewis pair.
Authors of publication	Chen, Chaohuang; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	62
Pages of publication	8806 - 8809
a	8.1976 ± 0.0004 Å
b	18.0312 ± 0.0007 Å
c	15.7056 ± 0.0007 Å
α	90°
β	104.521 ± 0.002°
γ	90°
Cell volume	2247.33 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256008 (current)	2020-09-06	cif/ Updating files of 7126774, 7126775, 7126776, 7126777, 7126778, 7126779 Original log message: Adding full bibliography for 7126774--7126779.cif.	7126777.cif
253461	2020-06-26	cif/ Adding structures of 7126774, 7126775, 7126776, 7126777, 7126778, 7126779 via cif-deposit CGI script.	7126777.cif